1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol

C24H22F6O3S — CID 22606959

IUPAC1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol
SMILESCc1c(-c2ccc(CCc3ccc(CO)c(CO)c3)s2)cccc1C(F)(F)C(O)(F)C(F)(F)F
InChIInChI=1S/C24H22F6O3S/c1-14-19(3-2-4-20(14)22(25,26)23(27,33)24(28,29)30)21-10-9-18(34-21)8-6-15-5-7-16(12-31)17(11-15)13-32/h2-5,7,9-11,31-33H,6,8,12-13H2,1H3
InChIKeyNYCRYHFKUHWQAY-UHFFFAOYSA-N
MW504.49 g/mol
LogP5.81
Rot. Bonds8

About 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol

1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol (PubChem CID 22606959) has the molecular formula C24H22F6O3S and a molecular weight of 504.49 g/mol. Its IUPAC name is 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol
PubChem CID22606959
Molecular FormulaC24H22F6O3S
Molecular Weight504.49 g/mol
Exact Mass504.12
IUPAC Name1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol
SMILESCc1c(-c2ccc(CCc3ccc(CO)c(CO)c3)s2)cccc1C(F)(F)C(O)(F)C(F)(F)F
InChIInChI=1S/C24H22F6O3S/c1-14-19(3-2-4-20(14)22(25,26)23(27,33)24(28,29)30)21-10-9-18(34-21)8-6-15-5-7-16(12-31)17(11-15)13-32/h2-5,7,9-11,31-33H,6,8,12-13H2,1H3
InChIKeyNYCRYHFKUHWQAY-UHFFFAOYSA-N
XLogP5.81
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol (CID 22606959) is 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol is Cc1c(-c2ccc(CCc3ccc(CO)c(CO)c3)s2)cccc1C(F)(F)C(O)(F)C(F)(F)F.
What is the InChIKey of 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol?
The InChIKey is NYCRYHFKUHWQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6O3S/c1-14-19(3-2-4-20(14)22(25,26)23(27,33)24(28,29)30)21-10-9-18(34-21)8-6-15-5-7-16(12-31)17(11-15)13-32/h2-5,7,9-11,31-33H,6,8,12-13H2,1H3.
What are the key properties of 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol?
1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol has a molecular weight of 504.49 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 22606959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).